[gmx-users] Re: how to modify the md. log

[lina]

On Sat, Sep 10, 2011 at 5:05 PM, lina <lina.lastname at gmail.com> wrote:

> Hi,
>
> My job terminated due to the storage out of the quote given by
> administrator,
>
> here the md.log is unusual, so when I resume the job, the results won't
> append on it. but still running...
>
> Here is the tail of md.log,
>
>     DD  step 31424999 load imb.: force 20.8%  pme mesh/force 1.936
>
>            Step           Time         Lambda
>        31425000    62850.00000        0.00000
>
> <...snip...>
>
> DD  step 31425999 load imb.: force 23.7%  pme mesh/force 1.923
>
>            Step           Time         Lambda
>        31426000    62852.00000        0.00000
>
> <...snip...>
>     Kinetic En.   Total Energy    Temperature [lina at hostname
>
>
> You may notice that the [lina at hostname] did not start in a new line.
>
> there is md_step31441735.cpt
> and md_prev.cpt
>
> what is the final step stored in the md_prev.cpt? How do I check ?
>

gmxcheck shows:

Last frame         -1 time 62400.328

End of file on md.xtc but not on md_prev.cpt

Thanks,



>
>
>
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